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PUBCHEM-ZINC06933856

 MMsINC code: MMs03906991
Type: Neutral
Formula: C21H21NO4
SMILES:   O1c2c(cc(cc2)C)/C(=N\C(CC)C(O)=O)/C=C1c1ccc(OC)cc1
InChI:   InChI=1/C21H21NO4/c1-4-17(21(23)24)22-18-12-20(14-6-8-15(25-3)9-7-14)26-19-10-5-13(2)11-16(18)19/h5-12,17H,4H2,1-3H3,(H,23,24)/b22-18-/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.402 g/mol  logS: -5.69238  SlogP: 4.08942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454804  Sterimol/B1: 2.19198  Sterimol/B2: 2.45775  Sterimol/B3: 5.88082
  Sterimol/B4: 8.82728  Sterimol/L: 17.1716 
 
 Surface and Volume Properties
  Accessible surface: 621.911  Positive charged surface: 394.072  Negative charged surface: 227.839  Volume: 340.75
  Hydrophobic surface: 501.68  Hydrophilic surface: 120.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03906992
PUBCHEM-ZINC06933856